(14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C34H26N2O3S2 — CID 6024126

About (14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 6024126) has the molecular formula C34H26N2O3S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is (14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 6024126
• Molecular Formula: C34H26N2O3S2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.14
• IUPAC Name: (14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: CSc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6ccc(C(C)=O)cc6)o5)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C34H26N2O3S2/c1-20(37)21-7-9-23(10-8-21)29-18-14-25(39-29)19-30-33(38)36-32(24-11-15-26(40-2)16-12-24)28-17-13-22-5-3-4-6-27(22)31(28)35-34(36)41-30/h3-12,14-16,18-19,32H,13,17H2,1-2H3/b30-19-
• InChIKey: DLKPOZOWQHISMU-FSGOGVSDSA-N
• XLogP: 6.50
• TPSA: 64.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 6024126) is (14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is CSc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6ccc(C(C)=O)cc6)o5)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of (14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is DLKPOZOWQHISMU-FSGOGVSDSA-N. The full InChI is InChI=1S/C34H26N2O3S2/c1-20(37)21-7-9-23(10-8-21)29-18-14-25(39-29)19-30-33(38)36-32(24-11-15-26(40-2)16-12-24)28-17-13-22-5-3-4-6-27(22)31(28)35-34(36)41-30/h3-12,14-16,18-19,32H,13,17H2,1-2H3/b30-19-.

What are the key properties of (14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 574.73 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 6024126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).